COMPOUND: C11605
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Entry
C11605 Compound
Name
NAc-DNP-Cys;
N-Acetyl 2,4-dinitrophenyl cysteine;
N-Acetyl-S-(2,4-dinitrophenyl)-L-cysteine
Formula
C11H11N3O7S
Exact mass
329.0318
Mol weight
329.2859
Structure
Mol file
KCF file
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Other DBs
CAS:
35897-25-7
PubChem:
13770
ChEBI:
7426
NIKKAJI:
J668.680J
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KCF data
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ATOM 22
1 C8y C 26.2595 -22.6792
2 C8x C 27.4816 -21.9642
3 C8y C 27.5374 -20.5462
4 C8y C 26.2347 -19.8495
5 C8x C 25.0124 -20.5720
6 C8x C 25.0231 -21.9838
7 N2b N 26.2742 -24.1048 #+
8 N2b N 28.6892 -19.8352 #+
9 O3a O 24.9857 -24.9732 #-
10 O3a O 27.5049 -24.8118
11 O3a O 29.9201 -20.5421 #-
12 O3a O 28.6780 -18.4297
13 S2a S 26.2389 -18.4378
14 N1b N 28.6001 -15.6657
15 C5a C 29.8002 -16.3445
16 O5a O 29.8002 -17.7205
17 C1a C 30.9864 -15.6536
18 C1c C 27.4235 -16.3676
19 C6a C 26.2234 -15.6819
20 O6a O 25.0396 -16.3838
21 O6a O 26.2841 -14.3088
22 C1b C 27.4328 -17.7408
BOND 22
1 3 4 2
2 4 5 1
3 7 9 1
4 5 6 2
5 13 4 1
6 7 10 2
7 6 1 1
8 8 11 1
9 1 7 1
10 1 2 2
11 8 12 2
12 3 8 1
13 2 3 1
14 15 17 1
15 19 21 2
16 14 15 1
17 18 22 1 #Up
18 14 18 1
19 22 13 1
20 15 16 2
21 18 19 1
22 19 20 1
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